2-(oxolan-2-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 243691
• Molecular Formular: C8H9NO3S
• Molecular Mass: 199.22696
• Monoisotopic Mass: 199.03031415
• SMILES: c1(sc(nc1)C1OCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1cnc(s1)C1CCCO1
• InChI: InChI=1S/C8H9NO3S/c10-8(11)6-4-9-7(13-6)5-2-1-3-12-5/h4-5H,1-3H2,(H,10,11)
• InChIKey: MEPUJIXKIDJYNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(oxolan-2-yl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD19264298
• PubChem SID: 164299601
• PubChem CID: 64981658

CALCULATED PROPERTIES

• Acid pKa: 3.1898866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.298908
• LogD (pH = 7.4): -2.4586077
• Log P: 0.98875785
• Molar Refractivity: 46.4871 cm^3
• Polarizability: 17.938951 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.573

Product Information

• Purity: 95%